logo
USPEX

Books

Oganov A.R. (Editor). Modern Methods of Crystal Structure Prediction. Wiley-VCH, Berlin. ISBN: 978-3-527-40939-6. (2010)

Papers in Refereed Journals using USPEX

    2016

  1. Y. Zhao, S. Zeng, J. Ni, “Superconductivity in two-dimensional boron allotropes,” Phys. Rev. B, vol. 93, 014502, 2016.

  2. H. Zhang, X. Jin, Y. Lv, Q. Zhuang, Y. Li, K. Bao, D. Li, B. Liu, T. Cui, “Pressure-induced Phase Transition of Stannane: A New Layered Structure,” RSC Adv., vol. 6, pp. 10456-10461, 2016.

  3. X.-X. Yu, C. R. Weinberger, G. B. Thompson, “Ab initio investigations of the phase stability in group IVB and VB transition metal carbides,” Comput. Mater. Sci., vol. 112, pp. 318-326, 2016.

  4. N. Xu, J. F. Li, B. L. Huang, B. L. Wang, “A new family of sp3-hybridized carbon phases.” Chin. Phys. B , vol. 25, 016103, 2016.

  5. B. A. Steele, I. I. Oleynik, “Sodium pentazolate: A nitrogen rich high energy density material,” Chem. Phys. Lett., vol. 643, pp. 21-26, 2016.

  6. Y. F. Li, Z. P. Liu, “Structure and water oxidation activity of 3d metal oxides,” Wiley Interdiscip Rev. Comput. Mol. Sci., vol. 6, pp. 47-64, 2016.

  7. Y. Liu, D. Duan, F. Tian, C. Wang, Y. Ma, D. Li, X. Huang, B. Liu, T. Cui, “Stability and properties of the Ru-H system at high pressure,” Phys. Chem. Chem. Phys., vol. 18, pp. 1516-1520, 2016.

  8. D. Kurzydlowski, P. Zaleski-Ejgierd, “High-pressure stabilization of argon fluorides,” Phys. Chem. Chem. Phys., vol. 18, pp. 2309-2313, 2016.

  9. A. J. Jackson, D. Tiana, A. Walsh, “A universal chemical potential for sulfur vapours,” Chem. Sci., vol. 7, pp. 1082-1092, 2016.

  10. Y. N. Heit, K. D. Nanda,G. J. O. Beran, “Predicting finite-temperature properties of crystalline carbon dioxide from first principles with quantitative accuracy,” Chem. Sci., vol. 7, pp. 246-255, 2016.

  11. S. N. Wang, A. R. Oganov, G. Q. Qian, Q. Zhu, H. F. Dong, M. M. Davari Esfahani, “Novel superhard B-C-O phases predicted from first principles,” Phys. Chem. Chem. Phys., vol. 18, pp. 1859-1863, 2016.

  12. Q. Zhu, A. R. Oganov, Q. F. Zeng, X. F. Zhou, “Structure prediction and its applications in computational materials design,” Chem. Model, vol. 12, pp. 219-248, 2016.

  13. G. Saleh, A. R. Oganov, “Alkali Subhalides: High pressure stability and interplay between metallic and ionic bonds,” Phys. Chem. Chem. Phys., vol. 18, pp. 2840-2849, 2016.

  14. X. H. Yu, A. R. Oganov, I. A. Popov, G. R. Qian, I. A. Boldyrev, “Antiferromagnetic stabilization in Ti8O12 cluster,” Angew. Chem. Int. Ed., vol. 55, 1699, 2016.

  15. O. Potzel, “Theoretical Investigations of the Ternary Compound LaUN3,” J. Solid State Chem., vol. 233, pp. 484-491, 2016.

  16. 2015

  17. H. Zhang, X. Jin, Y. Lv, Q. Zhuang, Y. Liu, Q. Lv, D. Li, K. Bao, B. Liu, T. Cui, “A novel stable hydrogen-rich SnH8 under high pressure,” RSC Adv., vol. 5, pp. 10456-10461, 2015.

  18. Zhai, J.; Wan, A.; Wu, W., “A review on the structure of cold-compressed graphite phase,” Mod. Phys. Lett. B, vol. 29, 1530011, 2015.

  19. R. Li, Q. Xie, X. Cheng, D. Li, Y. Li, X. Q. Chen, “First-principles study of the large-gap three-dimensional topological insulators M3Bi2 (M= Ca, Sr, Ba),” Phys. Rev. B, vol. 92, 205130, 2015.

  20. B. Antonio, J. Thomas, “Superconductivity above the lowest Earth temperature in pressurized sulfur hydride,” EPL, vol. 112, 37001, 2015.

  21. H. Y. Niu, A. R. Oganov, X. Q. Chen, D. Z. Li, “Novel stable compounds in the Mg-Si-O system under exoplanet pressures and their implications in planetary science,” Sci. Rep., vol. 5, 18347, 2015.

  22. S. S. Lobanov, Q. Zhu, N. Holtgrewe, C. Prescher, V. B. Prakapenka, A. R. Oganov, “Stable magnesium peroxide at high pressure,” Sci. Rep., vol. 5, 13582, 2015.

  23. Y. Q. Shen, A. R. Oganov, G. R. Qian, J. Zhang, H. F. Dong, Q. Zhu, Z. H. Zhou, “Novel lithium-nitrogen compounds at ambient and high pressures,” Sci. Rep., vol. 5, 14204, 2015.

  24. P. C. Chen, N. Wang, A. R. Oganov, W. H. Duan, “Effects of ferroelectric polarization on surface phase diagram: evolutionary algorithm study of BaTiO3(001) surface,” Phys. Rev. B, vol. 92, 085432, 2015.

  25. A. F. Goncharov, N. Holtgrewe, G. R. Qian, C. H. Hu , A. R. Oganov, M. Somayazulu, E. Stavrou, C. J. Pickard, A. Berlie, F. Yen, M. Mahmood, S. S. Lobanov, Z. Konopkova, V. B. Prakapenka, “The backbone NxH compounds at high pressures,” J. Chem. Phys., vol. 142, 214308, 2015.

  26. A. J. Mannix, X.-F. Zhou, B. Kiraly, J. D. Wood, D. Alducin, B. D. Myers, X. Liu, B. L. Fisher, U. Santiago, J. R. Guest, M. J. Yacaman, A. Ponce, A. R. Oganov, M. C. Hersam, N. P. Guisinger, “Synthesis of borophenes: Anisotropic, two-dimensional boron polymorphs,” Science, vol. 350, 1513, 2015.

  27. H. Kohlmann, M. Vasseur, A. Sayede, G. Lefevre, J. M. Sander, S. Doyle, “Crystal structure and hydrogenation properties of Pd5As.” J. Alloys Compd., 2015.

  28. R. Li, Q. Xie, X. Cheng, D. Li, Y. Li, X.-Q. Chen, “First-principles study of the large-gap three-dimensional topological insulators M3Bi2 (M= Ca, Sr, Ba),” Phys. Rev. B, vol. 92, 2015.

  29. M. Fernandez, A. S. Barnard,“Identification of Nanoparticle Prototypes and Archetypes,” ACS nano, 2015.

  30. H. Zhang, X. Jin, Y. Lv, Q. Zhuang, Q. Lv, Y. Liu, K. Bao, D. Li, B. Liu, T. Cui, T, “Investigation of stable germane structures under high-pressure,” Phys. Chem. Chem. Phys. vol. 17, pp. 27630-27635, 2015.

  31. E. Vallejo, D. Olguín, “New metastable phases in a trititanium pentoxide compound,” Mater. Res., vol. 2, 126101, 2015.

  32. B. A. Steele, I. I. Oleynik, “New phase of ammonium nitrate: A monoclinic distortion of AN-IV,” J. Chem. Phys., vol. 143, 234705, 2015.

  33. E. M. Chris, K. Walter, “Predicting complex mineral structures using genetic algorithms,” J. Phys. Condens. Matter., vol. 42, 425201, 2015.

  34. Y. Liu, D. Duan, F. Tian, C. Wang, G. Wu, Y. Ma, H. Yu, D. Li, B. Liu, T. Cui, “Prediction of stoichiometric PoHn compounds: crystal structures and properties,” RSC Adv., vol. 5, pp. 103445-103450, 2015.

  35. S. Yu, X. Jia, G. Frapper, D. Li, A. R. Oganov, Q. Zeng, L. Zhang, “Pressure-driven formation and stabilization of superconductive chromium hydrides,” Sci. Rep., vol. 5, 17764, 2015.

  36. Y. Liu, D. Duan, F. Tian, H. Liu, C. Wang, X. Huang, D. Li, Y. Ma, B. Liu, T. Cui, “Pressure-Induced Structures and Properties in Indium Hydrides,” Inorg. Chem., vol. 54, pp. 9924-9928 2015.

  37. B. Zheng, M. Zhang, S. Chang, Y. Zhao, H.-G. Luo, “Shear-induced Structural Transformation for Tetragonal BC4,” J. Phys. Chem. C, 2015.

  38. Y. Lin, T. A. Strobel, R. E. Cohen, “Structural diversity in lithium carbides,” Phys. Rev. B, vol. 92, 214106, 2015.

  39. K. Dhaka, D. Bandyopadhyay, “Study of the electronic structure, stability and magnetic quenching of CrGen (n = 1-17) clusters: a density functional investigation,” RSC Adv., vol. 5, pp. 83004-83012, 2015.

  40. W.-F. Guo, L.-S. Wang, Z.-P. Li, M.-R. Xia, F.-M. Gao, “Urtra-Hard Bonds in P-Carbon Stronger than Diamond,” Chin. Phys. Lett., vol. 32, 096201, 2015.

  41. J. Zhang, A. R. Oganov, X. Li, K. H. Xue, Z. Wang, Z., H. Dong, “Pressure-induced novel compounds in the Hf-O system from first-principles calculations,” Phys. Rev. B, vol. 92, 184104, 2015

  42. D. Li, A. R. Oganov, X. Dong, X. F. Zhou, Q. Zhu, G. Qian, H. Dong, “Nitrogen oxides under pressure: stability, ionization, polymerization, and superconductivity,” Sci. Rep. vol.5, 16311, 2015.

  43. C. Xie, A. R. Oganov, D. Dong, N. Liu, D. Li, T. T. Debela, “Rational design of inorganic dielectric materials with expected permittivity,” Sci. Rep. vol., 5, 16769, 2015.

  44. S. Yu, X. Jia, G. Frapper, D. Li, A. R. Oganov, Q. Zeng, L. Zhang, “Pressure-driven formation and stabilization of superconductive chromium hydrides,” Sci. Rep. vol., 5, 17764, 2015.

  45. Y. Wang, F. Tian, Y. Lv, D. Li, D. Duan, X. Sha, Y. Liu, Z. Zhao, T. Yang, B. Liu, “Crystal structures and properties of nitrogen oxides under high pressure,” RSC Adv., vol. 5, pp. 103373-103379, 2015.

  46. F. Peng, Y. Han, H. Liu, Y. Yao, “Exotic stable cesium polynitrides at high pressure,” Sci. Rep., vol. 5, 2015.

  47. X.-B. Li, S.-Y. Xie, H. Zheng, W. Q. Tian, H.-B. Sun, “Boron based two-dimensional crystals: theoretical design, realization proposal and applications,” Nanoscale, vol. 7, pp. 18863-18871, 2015.

  48. Y. Chuck-Hou, Y.; B. Turan; K. Gabriel, “Guided design of copper oxysulfide superconductors,” EPL, vol. 111, pp. 17002, 2015.

  49. A. Bouibes, A. Zaoui, “Investigating new polyphorms of Zn–O from variable composition,” Solid State Commun., vol. 220, pp. 36-38, 2015.

  50. G. Harikrishnan, K. Ajith, S. Chandra, M. Valsakumar, “Evolutionary algorithm based structure search for hard ruthenium carbides,” Model. Simul. Mater. Sci. Eng., vol. 23, pp. 085006, 2015.

  51. M. Marqués, A. Morales-García, J. M. Menéndez, V. G. Baonza, J. M. Recio, “A novel crystalline SiCO compound,” Phys. Chem. Chem. Phys., vol. 17, pp. 25055-25060, 2015.

  52. D. Mukherjee, B. Sahoo, K. Joshi, S. C. Gupta, “High pressure phase transition in Zr–Ni binary system: A first principle study,” J. Alloy Compd., vol. 648, pp. 951-957, 2015.

  53. T. Pavloudis, M. Zervos, P. Komninou, J. Kioseoglou, “Ab-initio electronic structure calculations and properties of [SixSn1−x]3N4 ternary nitrides,” Thin Solid Films, 2015.

  54. J. Wang, N. Umezawa, H. Hosono, “Mixed Valence Tin Oxides as Novel van der Waals Materials: Theoretical Predictions and Potential Applications,” Adv. Energy Mater., 2015.

  55. L.-M Yang, I. A. Popov, T. Frauenheim, A. I. Boldyrev, T. Heine, V. Bačić, E. Ganz, “Revealing unusual chemical bonding in planar hyper-coordinate Ni2Ge and quasi-planar Ni2Si two-dimensional crystals,” Phys. Chem. Chem. Phys., vol. 17, pp. 26043-26048, 2015.

  56. R. Yu, H. Hojo, T. Watanuki, M. Mizumaki, T. Mizokawa, K. Oka, H. Kim, A. Machida, K. Sakaki, Y. Nakamura, “Melting of Pb charge glass and simultaneous Pb-Cr charge transfer in PbCrO3 as the origin of volume collapse,” J. Am. Chem. Soc., vol. 137, pp 12719–12728, 2015.

  57. P. N. Gavryushkin, Z. I. Popov, K. D. Litasov, and A. Gavryushkin, “Unbiased crystal structure prediction of NiSi under high pressure,” J. Appl. Crystallogr., vol. 48, pp. 906–908, 2015.

  58. A. Bouibes and A. Zaoui, “A route to possible civil engineering materials: the case of high-pressure phases of lime,” Sci. Rep., vol. 5, 12330, 2015.

  59. T. F. T. Cerqueira, S. Lin, M. Amsler, S. Goedecker, S. Botti, and M. A. L. Marques, “Identification of Novel Cu, Ag, and Au Ternary Oxides from Global Structural Prediction,” Chem. Mater., vol. 27, pp. 4562–4573, 2015.

  60. X. Huang, D. Duan, X. Li, F. Li, Y. Huang, G. Wu, Y. Liu, Q. Zhou, B. Liu, and T. Cui, “High-pressure polymorphism as a step towards high density structures of LiAlH4,” Appl. Phys. Lett., vol. 107, 4, 2015.

  61. P. B. Jensen, A. Bialy, D. Blanchard, S. Lysgaard, A. K. Reumert, U. J. Quaade, and T. Vegge, “Accelerated DFT-Based Design of Materials for Ammonia Storage,” Chem. Mater., vol. 27, pp. 4552–4561, 2015.

  62. Y. Liu, D. Duan, X. Huang, F. Tian, D. Li, X. Sha, C. Wang, H. Zhang, T. Yang, B. Liu, and T. Cui, “Structures and Properties of Osmium Hydrides under Pressure from First Principle Calculation,” J. Phys. Chem. C, vol. 119, pp. 15905–15911, 2015.

  63. R. Ma, V. Sharma, A. F. Baldwin, M. Tefferi, I. Offenbach, M. Cakmak, R. Weiss, Y. Cao, R. Ramprasad, and G. A. Sotzing, “Rational design and synthesis of polythioureas as capacitor dielectrics,” J. Mater. Chem. A, vol. 3, pp. 14845–14852, 2015.

  64. M. A. Neumann, J. van de Streek, F. P. A. Fabbiani, P. Hidber, and O. Grassmann, “Combined crystal structure prediction and high-pressure crystallization in rational pharmaceutical polymorph screening,” Nat. Commun., vol. 6, 2015.

  65. B. C. Revard, W. W. Tipton, and R. G. Hennig, “Structure and Stability Prediction of Compounds with Evolutionary Algorithms,” in Prediction and Calculation of Crystal Structures: Methods and Applications, vol. 345, pp. 181–222, 2014.

  66. X. Sha, F. Tian, D. Li, D. Duan, B. Chu, Y. Liu, B. Liu, and T. Cui, “Ab initio investigation of CaO-ZnO alloys under high pressure,” Sci. Rep., vol. 5, 11003, 2015.

  67. M. K. Singh and V. S. Tiwari, “Uncovering the Mode of Action of Solvent and Additive Controlled Crystallization of Urea Crystal: A Molecular-Scale Study,” Cryst. Growth Des., vol. 15, pp. 3220–3234, 2015.

  68. Y. Wang, H. Wang, J. S. Tse, T. Iitaka, and Y. Ma, “Structural morphologies of high-pressure polymorphs of strontium hydrides,” Phys. Chem. Chem. Phys., vol. 17, pp. 19379–19385, 2015.

  69. N. Xu, J.-F. Li, B.-L. Huang, and B.-L. Wang, “Low-temperature phase transformation from nanotube to sp(3) superhard carbon phase,” Chinese Phys. B, vol. 24, 2015.

  70. L.-M. Yang, T. Frauenheim, and E. Ganz, “The new dimension of silver,” Phys. Chem. Chem. Phys., vol. 17, pp. 19695–19699, 2015.

  71. S.-F. Zhang, X.-K. Chen, J.-X. Fan, and A.-M. Ren, “Rational design of bio-inspired high-performance ambipolar organic semiconductor materials based on indigo and its derivatives,” Org. Electron., vol. 24, pp. 12–25, 2015.

  72. X. Yu, A. R. Oganov, I. A. Popov, and A. I. Boldyrev, “d-AO spherical aromaticity in Ce6O8,” J. Comput. Chem., vol. 1361413, 2015.

  73. Z. Wang, X.-F. Zhou, X. Zhang, Q. Zhu, H. Dong, M. Zhao, and A. R. Oganov, “Phagraphene: A Low-Energy Graphene Allotrope Composed of 5–6–7 Carbon Rings with Distorted Dirac Cones,” Nano Lett., 2015.

  74. Q. Zhu, A. R. Oganov, A. O. Lyakhov, and X. Yu, “Generalized evolutionary metadynamics for sampling the energy landscapes and its applications,” Phys. Rev. B, vol. 92, 2015.

  75. J. Zhang, A. R. Oganov, X. Li, H. Dong, and Q. Zeng, “Novel compounds in the Zr-O system, their crystal structures and mechanical properties,” Phys. Chem. Chem. Phys., vol. 17, pp. 17301–17310, 2015.

  76. Z. Zeng, Q. Zeng, N. Liu, A. R. Oganov, Q. Zeng, Y. Cui, and W. L. Mao, “A Novel Phase of Li15Si4 Synthesized under Pressure,” Adv. Energy Mater., vol. 5, 2015.

  77. H. Sharma, V. Sharma, and H. Tran Doan, “Exploring PtSO4 and PdSO4 phases: an evolutionary algorithm based investigation,” Phys. Chem. Chem. Phys., vol. 17, pp. 18146–18151, 2015.

  78. S. S. Naghavi, Y. Crespo, R. Martonak, and E. Tosatti, “High-pressure layered structure of carbon disulfide,” Phys. Rev. B, vol. 91, 2015.

  79. Y. Liu, X. Huang, D. Duan, F. Tian, H. Liu, D. Li, Z. Zhao, X. Sha, H. Yu, H. Zhang, B. Liu, and T. Cui, “First-principles study on the structural and electronic properties of metallic HfH2 under pressure,” Sci. Rep., vol. 5, 11381, 2015.

  80. D. Liu, X. Dai, X. Wen, G. Qin, and X. Meng, “Predictions on the compositions, structures, and mechanical properties of intermediate phases in binary Mg-X (X = Sn, Y, Sc, Ag) alloys,” Comput. Mater. Sci., vol. 106, pp. 180–187, 2015.

  81. A. F. Goncharov, N. Holtgrewe, G. Qian, C. Hu, A. R. Oganov, M. Somayazulu, E. Stavrou, C. J. Pickard, A. Berlie, F. Yen, M. Mahmood, S. S. Lobanov, Z. Konopkova, and V. B. Prakapenka, “Backbone NxH compounds at high pressures,” J. Chem. Phys., vol. 142, 2015.

  82. P. N. Gavryushkin, Z. I. Popov, K. D. Litasov, and A. Gavryushkin, “Unbiased crystal structure prediction of NiSi under high pressure,” J. Appl. Crystallogr., vol. 48, pp. 906–908, 2015.

  83. B. Chu, D. Li, F. Tian, D. Duan, X. Sha, Y. Lv, H. Zhang, B. Liu, and T. Cui, “Structural, mechanical, and electronic properties of Rh2B and RhB2: first-principles calculations,” Sci. Rep., vol. 5, 10500, 2015.

  84. M. C. Abramo, C. Caccamo, D. Costa, P. V Giaquinta, G. Malescio, G. Munao, and S. Prestipino, “On the determination of phase boundaries via thermodynamic integration across coexistence regions,” J. Chem. Phys., vol. 142, 2015.

  85. P. G. Hou, F. B. Tian, D. Li, Z. L. Zhao, D. F. Duan, H. D. Zhang, X. J. Sha, B. B. Liu, and T. Cui, “Ab initio study of germanium-hydride compounds under high pressure,” Rsc Adv., vol. 5, pp. 19432–19438, 2015.

  86. B. D. Sahoo, K. D. Joshi, and S. C. Gupta, “Prediction of new high pressure structural sequence in thorium carbide: A first principles study,” J. Appl. Phys., vol. 117, 2015.

  87. O. Kohulak, R. Martonak, and E. Tosatti, “High-pressure structure, decomposition, and superconductivity of MoS2,” Phys. Rev. B, vol. 91, 2015.

  88. X. Y. Cheng, R. H. Li, D. Z. Li, Y. Y. Li, and X. Q. Chen, “Stable compositions and structures in the Na-Bi system,” Phys. Chem. Chem. Phys., vol. 17, pp. 6933–6947, 2015.

  89. H. M. Jaeger, “Celebrating Soft Matter’s 10th Anniversary: Toward jamming by design,” Soft Matter, vol. 11, pp. 12–27, 2015.

  90. D. F. Duan, X. L. Huang, F. B. Tian, D. Li, H. Y. Yu, Y. X. Liu, Y. B. Ma, B. B. Liu, and T. Cui, “Pressure-induced decomposition of solid hydrogen sulfide,” Phys. Rev. B, vol. 91, 2015.

  91. A. Bilic, J. D. Gale, M. A. Gibson, N. Wilson, and K. McGregor, “Prediction of novel alloy phases of Al with Sc or Ta,” Sci. Rep., vol. 5, 9909, 2015.

  92. J. Contreras-Garcia, M. Marques, J. M. Menendez, and J. M. Recio, “From ELF to Compressibility in Solids,” Int. J. Mol. Sci., vol. 16, pp. 8151–8167, 2015.

  93. X. Dong, M. Hu, J. L. He, Y. J. Tian, and H. T. Wang, “A new phase from compression of carbon nanotubes with anisotropic Dirac fermions,” Sci. Rep., vol. 5, 10713, 2015.

  94. D. F. Duan, X. L. Huang, F. B. Tian, D. Li, H. Y. Yu, Y. X. Liu, Y. B. Ma, B. B. Liu, and T. Cui, “Pressure-induced decomposition of solid hydrogen sulfide,” Phys. Rev. B, vol. 91, 2015.

  95. C. Z. Fan and J. Li, “First-principles investigation of novel polymorphs of Mg2C,” Phys. Chem. Chem. Phys., vol. 17, pp. 12970–12977, 2015.

  96. Y. L. Guo, W. J. Qiu, X. Z. Ke, P. Huai, C. Cheng, H. Han, C. L. Ren, and Z. Y. Zhu, “A new phase of ThC at high pressure predicted from a first-principles study,” Phys. Lett. A, vol. 379, pp. 1607–1611, 2015.

  97. J. J. Hamlin, “Superconductivity in the metallic elements at high pressures,” Phys. C-Superconductivity Its Appl., vol. 514, pp. 59–76, 2015.

  98. B. D. Sahoo, K. D. Joshi, and S. C. Gupta, “Prediction of new high pressure structural sequence in thorium carbide: A first principles study,” J. Appl. Phys., vol. 117, 2015.

  99. A. Shamp, P. Saitta, and E. Zurek, “Theoretical predictions of novel potassium chloride phases under pressure,” Phys. Chem. Chem. Phys., vol. 17, pp. 12265–12272, 2015.

  100. Z. L. Zhao, K. Bao, D. F. Duan, F. B. Tian, Y. P. Huang, H. Y. Yu, Y. X. Liu, B. B. Liu, and T. Cui, “The low coordination number of nitrogen in hard tungsten nitrides: a first-principles study,” Phys. Chem. Chem. Phys., vol. 17, pp. 13397–13402, 2015.

  101. Y.-L. Li, S.-N. Wang, A. R. Oganov, H. Gou, J. S. Smith, and T. a. Strobel, “Investigation of exotic stable calcium carbides using theory and experiment,” Nat. Commun., vol. 6, no. May, p. 6974, 2015.

  102. Z. Zeng, Q. Zeng, N. Liu, A. R. Oganov, Q. Zeng, Y. Cui, and W. L. Mao, “A Novel Phase of Li15Si4 Synthesized under Pressure,” Adv. Energy Mater., p. n/a–n/a, 2015.

  103. H. Dong, A. R. Oganov, Q. Zhu, and G.-R. Qian, “The phase diagram and hardness of carbon nitrides,” Sci. Rep., vol. 5, 9870, 2015.

  104. E. V Alexandrov, A. P. Shevchenko, A. A. Asiri, and V. A. Blatov, “New knowledge and tools for crystal design: local coordination versus overall network topology and much more,” CrystEngComm, vol. 17, pp. 2913–2924, 2015.

  105. X. Y. Cheng, R. H. Li, D. Z. Li, Y. Y. Li, and X. Q. Chen, “Stable compositions and structures in the Na-Bi system,” Phys. Chem. Chem. Phys., vol. 17, pp. 6933–6947, 2015.

  106. X. Dong and C. Z. Fan, “Rich stoichiometries of stable Ca-Bi system: Structure prediction and superconductivity,” Sci. Rep., vol. 5, 9326, 2015.

  107. J. George, C. Reimann, V. L. Deringer, T. Bredow, and R. Dronskowski, “On the DFT Ground State of Crystalline Bromine and Iodine,” ChemPhysChem, vol. 16, pp. 728–732, 2015.

  108. P. G. Hou, F. B. Tian, D. Li, Z. L. Zhao, D. F. Duan, H. D. Zhang, X. J. Sha, B. B. Liu, and T. Cui, “Ab initio study of germanium-hydride compounds under high pressure,” Rsc Adv., vol. 5, pp. 19432–19438, 2015.

  109. Y. Liu, A. R. Oganov, S. N. Wang, Q. Zhu, X. Dong, and G. Kresse, “Prediction of new thermodynamically stable aluminum oxides,” Sci. Rep., vol. 5, 9518, 2015.

  110. D. Ludeker and G. Brunklaus, “NMR crystallography of ezetimibe co-crystals,” Solid State Nucl. Magn. Reson., vol. 65, pp. 29–40, 2015.

  111. V. Mlinar, “Utilization of inverse approach in the design of materials over nano- to macro-scale,” Ann. Phys., vol. 527, pp. 187–204, 2015.

  112. H. N. Sharma, V. Sharma, A. B. Mhadeshwar, and R. Ramprasad, “Why Pt Survives but Pd Suffers From SOx Poisoning?,” J. Phys. Chem. Lett., vol. 6, pp. 1140–1148, 2015.

  113. C. S. Xu, B. Xu, Y. R. Yang, H. F. Dong, A. R. Oganov, S. Y. Wang, W. H. Duan, B. L. Gu, and L. Bellaiche, “Prediction of a stable post-post-perovskite structure from first principles,” Phys. Rev. B, vol. 91, 2015.

  114. S. Y. Yu, Q. F. Zeng, A. R. Oganov, G. Frapper, and L. T. Zhang, “Phase stability, chemical bonding and mechanical properties of titanium nitrides: a first-principles study,” Phys. Chem. Chem. Phys., vol. 17, pp. 11763–11769, 2015.

  115. H. D. Zhang, X. L. Jin, Y. Z. Lv, Q. Zhuang, Y. X. Liu, Q. Q. Lv, K. Bao, D. Li, B. B. Liu, and T. Cui, “High-temperature Superconductivity in compressed Solid Silane,” Sci. Rep., vol. 5, 8845, 2015.

  116. X. Z. Zhang, E. J. Zhao, and Z. J. Wu, “Prediction of new high pressure phase of TaB3: First-principles,” J. Alloys Compd., vol. 632, pp. 37–43, 2015.

  117. L. G. Zhu, J. Zhou, Z. L. Guo, and Z. M. Sun, “Realization of a reversible switching in TaO2 polymorphs via Peierls distortion for resistance random access memory,” Appl. Phys. Lett., vol. 106, 2015.

  118. Q. Zhu, A. R. Oganov, and Q. F. Zeng, “Formation of Stoichiometric CsFn Compounds,” Sci. Rep., vol. 5, 7875, 2015.

  119. T. Ishikawa, T. Oda, N. Suzuki, and K. Shimizu, “Review on distorted face-centered cubic phase in yttrium via genetic algorithm,” High Press. Res., vol. 35, pp. 37–41, 2015.

  120. J. Li and C. Z. Fan, “Novel metastable compounds in the Zr-B system: an ab initio evolutionary study,” Phys. Chem. Chem. Phys., vol. 17, pp. 1180–1188, 2015.

  121. R. Hausbrand, G. Cherkashinin, H. Ehrenberg, M.Groting, K. Albe, C. Hess, and W. Jaegermann, “Fundamental degradation mechanisms of layered oxide Li-ion battery cathode materials: Methodology, insights and novel approaches,” Mater. Sci. Eng. B-Advanced Funct. Solid-State Mater., vol. 192, pp. 3–25, 2015.

  122. I. A. Baburin, D. M. Proserpio, V. A. Saleev, and A. V Shipilova, “From zeolite nets to sp(3) carbon allotropes: a topology-based multiscale theoretical study,” Phys. Chem. Chem. Phys., vol. 17, pp. 1332–1338, 2015.

  123. M. Sun, Y. H. Yin, and Z. K. Pang, “Predicted new structures of polymeric nitrogen under 100-600 GPa,” Comput. Mater. Sci., vol. 98, pp. 399–404, 2015.

  124. P. G. Hou, X. S. Zhao, F. B. Tian, D. Li, D. F. Duan, Z. L. Zhao, B. H. Chu, B. B. Liu, and T. Cui, “High pressure structures and superconductivity of AlH3(H-2) predicted by first principles,” Rsc Adv., vol. 5, pp. 5096–5101, 2015.

  125. D. W. Zhou, C. Y. Pu, C. Z. He, F. W. Zhang, C. Lu, and G. Bao, “Pressure-induced phase transition of BiOF: novel two-dimensional layered structures,” Phys. Chem. Chem. Phys., vol. 17, pp. 4434–4440, 2015.

  126. 2014

  127. Q. Zhu, A. R. Oganov, and X.-F. Zhou, “Crystal structure prediction and its application in Earth and materials sciences,” Top. Curr. Chem., vol. 345, pp. 223–256, 2014.

  128. V. Sharma, C. Wang, R. G. Lorenzini, R. Ma, Q. Zhu, D. W. Sinkovits, G. Pilania, A. R. Oganov, S. Kumar, G. A. Sotzing, and others, “Rational design of all organic polymer dielectrics,” Nat. Commun., vol. 5, 2014.

  129. B. H. Chu, D. Li, K. Bao, F. B. Tian, D. F. Duan, X. J. Sha, P. G. Hou, Y. X. Liu, H . D. Zhang, B. B. Liu, and T. Cui, “The crystal structure of IrB2: a first-principle calculation,” Rsc Adv., vol. 4, pp. 63442–63446, 2014.

  130. K. Kotmool, T. Kaewmaraya, S. Chakraborty, J. Anversa, T. Bovornratanaraks, W. Luo, H. Y. Gou, P. C. Piquini, T. W. Kang, H. K. Mao, and R. Ahuja, “Revealing an unusual transparent phase of superhard iron tetraboride under high pressure,” Proc. Natl. Acad. Sci. U. S. A., vol. 111, pp. 17050–17053, 2014.

  131. X. Y. Meng, D. Y. Liu, X. F. Dai, H. J. Pan, X. H. Wen, L. Zuo, and G. W. Qin, “Novel stable hard transparent conductors in TiO2-TiC system: Design materials from scratch,” Sci. Rep., vol. 4, 7503, 2014.

  132. R.Trivedi, K. Dhaka, and D. Bandyopadhyay, “Study of electronic properties, stabilities and magnetic quenching of molybdenum-doped germanium clusters: a density functional investigation,” Rsc Adv., vol. 4, pp. 64825–64834, 2014.

  133. Q. G. Wang, A. R. Oganov, Q. Zhu, and X. F. Zhou, “New Reconstructions of the (110) Surface of Rutile TiO2 Predicted by an Evolutionary Method,” Phys. Rev. Lett., vol. 113, 2014.

  134. Z. G. Zhang, H. Y. Liu, and M. Zhang, “Superhard sp(3) carbon allotrope: Ab initio calculations,” Epl, vol. 108, 2014.

  135. B. H. Chu, D. Li, K. Bao, F. B. Tian, D. F. Duan, X. J. Sha, P. G. Hou, Y. X. Liu, H. D. Zhang, B. B. Liu, and T. Cui, “Ultrahard boron-rich tantalum boride: Monoclinic TaB4,” J. Alloys Compd., vol. 617, pp. 660–664, 2014.

  136. D. F. Duan, Y. X. Liu, F. B. Tian, D. Li, X. L. Huang, Z. L. Zhao, H. Y. Yu, B. B. Liu, W. J. Tian, and T. Cui, “Pressure-induced metallization of dense (H2S)(2)H-2 with high-T-c superconductivity,” Sci. Rep., vol. 4, 6968, 2014.

  137. C. Z. Fan, Y. Jin, J. Li, and X. Dong, “A Novel Stable Binary BeB2 phase,” Sci. Rep., vol. 4, 6993, 2014.

  138. C. Z. Fan, J. Li, and L. M. Wang, “Phase transitions, mechanical properties and electronic structures of novel boron phases under high-pressure: A first-principles study,” Sci. Rep., vol. 4, 6786, 2014.

  139. Z. X. Fang, J. Lin, R. Liu, P. Liu, Y. Li, X. Huang, K. N. Ding, L. X. Ning, and Y. F. Zhang, “Computational design of inorganic nonlinear optical crystals based on a genetic algorithm,” Crystengcomm, vol. 16, pp. 10569–10580, 2014.

  140. Z. M. Feng, C. S. Kim, A. Vijh, M. Armand, K. H. Bevan, and K. Zaghib, “Unravelling the role of Li2S2 in lithium-sulfur batteries: A first principles study of its energetic and electronic properties,” J. Power Sources, vol. 272, pp. 518–521, 2014.

  141. J. Li, X. Dong, Y. Jin, and C. Z. Fan, “Mechanical properties, electronic properties and phase stability of Mg under pressure: A first-principles study,” Int. J. Mod. Phys. B, vol. 28, 2014.

  142. Y. F. Li and A. Selloni, “Mosaic Texture and Double c-Axis Periodicity of beta-NiOOH: Insights from First-Principles and Genetic Algorithm Calculations,” J. Phys. Chem. Lett., vol. 5, pp. 3981–3985, 2014.

  143. Y. L. Li, R. Ahuja, and H. Q. Lin, “Structural phase transition and metallization in compressed SrC2,” Chinese Sci. Bull., vol. 59, pp. 5269–5271, 2014.

  144. Y. M. Liu, M. C. Lu, and M. Zhang, “First-principles study of a novel superhard sp(3) carbon allotrope,” Phys. Lett. A, vol. 378, pp. 3326–3330, 2014.

  145. G. S. Manyali, R. Warmbier, and A. Quandt, “First-principles studies of the structural, electronic and optical properties of dinitrides CN2, SiN2 and GeN2,” Comput. Mater. Sci., vol. 95, pp. 706–711, 2014.

  146. B. D. Sahoo, K. D. Joshi, and S. C. Gupta, “Structural, elastic, and lattice dynamic stability of yttrium selenide (YSe) under pressure: A first principle study,” J. Appl. Phys., vol. 116, 2014.

  147. F. B. Tian, D. Li, D. F. Duan, C. B. Chen, Z. He, X. J. Sha, Z. L. Zhao, B. B. Liu, and T. Cui, “A theoretical investigation on phase transition and dissociation of ammonium bromide under high pressure,” Chinese Sci. Bull., vol. 59, pp. 5272–5277, 2014.

  148. X. Wang, X. Y. Cheng, Y. T. Zhang, R. H. Li, W. W. Xing, P. C. Zhang, and X. Q. Chen, “First-principles study of ground-state properties of U2Mo,” Phys. Chem. Chem. Phys., vol. 16, pp. 26974–26982, 2014.

  149. S. Y. Yu, Q. F. Zeng, A. R. Oganov, C. H. Hu, G. Frapper, and L. T. Zhang, “Exploration of stable compounds, crystal structures, and superconductivity in the Be-H system,” Aip Adv., vol. 4, 2014.

  150. X. X. Yu, C. R. Weinberger, and G. B. Thompson, “Ab initio investigations of the phase stability in tantalum carbides,” Acta Mater., vol. 80, pp. 341–349, 2014.

  151. J. Zhang, Q. F. Zeng, A. R. Oganov, D. Dong, and Y. F. Liu, “High throughput exploration of ZrxSi1_O-x(2) dielectrics by evolutionary first-principles approaches,” Phys. Lett. A, vol. 378, pp. 3549–3553, 2014.

  152. X. F. Zhou, A. R. Oganov, X. Shao, Q. Zhu, and H. T. Wang, “Unexpected Reconstruction of the alpha-Boron (111) Surface,” Phys. Rev. Lett., vol. 113, 2014.

  153. Q. Zhu, V. Sharma, A. R. Oganov, and R. Ramprasad, “Predicting polymeric crystal structures by evolutionary algorithms,” J. Chem. Phys., vol. 141, 2014.

  154. C. Xie, Q. Zeng, A. R. Oganov, and D. Dong, “Discovering low-permittivity materials: Evolutionary search for MgAl2O4 polymorphs,” Appl. Phys. Lett., vol. 105, p. 22907, 2014.

  155. D.-H. Wang, H.-Y. Zhou, C.-H. Hu, A. R. Oganov, Y. Zhong, and G.-H. Rao, “BaC: a thermodynamically stable layered superconductor,” Phys. Chem. Chem. Phys., vol. 16, pp. 20780–20784, 2014.

  156. Y. X. Liu, D. F. Duan, F. B. Tian, X. L. Huang, D. Li, Z. L. Zhao, X. J. Sha, B. H. Chu, H. D. Zhang, B. B. Liu, and T. Cui, “Crystal structures and properties of the CH4H2 compound under high pressure,” Rsc Adv., vol. 4, pp. 37569–37574, 2014.

  157. D. F. Duan, X. L. Huang, C. B. Chen, F. B. Tian, K. Bao, D. Li, Y. X. Liu, H. Y. Yu, B. B. Liu, and T. Cui, “High pressure superconducting phase of BI3: an ab initio study,” Rsc Adv., vol. 4, pp. 32068–32074, 2014.

  158. C. M. Handley and J. Behler, “Next generation interatomic potentials for condensed systems,” Eur. Phys. J. B, vol. 87, p. 16, 2014.

  159. P. G. Hou, F. B. Tian, D. Li, B. H. Chu, Z. L. Zhao, B. B. Liu, and T. Cui, “High-pressure phase transition of MH3 (M: Er, Ho),” J. Chem. Phys., vol. 141, p. 6, 2014.

  160. M. Hu, J. He, Q. Wang, Q. Huang, D. Yu, Y. Tian, and B. Xu, “Covalent-bonded graphyne polymers with high hardness,” J. Superhard Mater., vol. 36, pp. 257–269, 2014.

  161. G. S. Khaira, J. Qin, G. P. Garner, S. S. Xiong, L. Wan, R. Ruiz, H. M. Jaeger, P. F. Nealey, and J. J. de Pablo, “Evolutionary Optimization of Directed Self-Assembly of Triblock Copolymers on Chemically Patterned Substrates,” ACS Macro Lett., vol. 3, pp. 747–752, 2014.

  162. W. Luzny and W. Czarnecki, “Application of genetic algorithms to model the structure of molecular crystals,” Polimery, vol. 59, pp. 542–548, 2014.

  163. A. Munoz and M. Fuentes-Cabrera, “Theoretical Ab Initio Calculations in Ordered-Vacancy Compounds at High Pressures,” in Pressure-Induced Phase Transitions in Ab2x4 Chalcogenide Compounds, vol. 189, pp. 185–210.

  164. S. S. Naghavi and E. Tosatti, “Crystal structure search and electronic properties of alkali-doped phenanthrene and picene,” Phys. Rev. B, vol. 90, p. 8, 2014.

  165. C. Y. Niu and J. T. Wang, “Three-dimensional three-connected tetragonal BN: Ab initio calculations,” Phys. Lett. A, vol. 378, pp. 2303–2307, 2014.

  166. H. Y. Niu, X. Q. Chen, W. J. Ren, Q. Zhu, A. R. Oganov, D. Z. Li, and Y. Y. Li, “Variable-composition structural optimization and experimental verification of MnB3 and MnB4,” Phys. Chem. Chem. Phys., vol. 16, pp. 15866–15873, 2014.

  167. G. R. Qian, A. O. Lyakhov, Q. Zhu, A. R. Oganov, and X. Dong, “Novel Hydrogen Hydrate Structures under Pressure,” Sci. Rep., vol. 4, 5606, 2014.

  168. F. B. Tian, D. F. Duan, D. Li, C. B. Chen, X. J. Sha, Z. L. Zhao, B. B. Liu, and T. Cui, “Miscibility and ordered structures of MgO-ZnO alloys under high pressure,” Sci. Rep., vol. 4, 5759, 2014.

  169. M. Xiong, C. Z. Fan, Z. S. Zhao, Q. Q. Wang, J. L. He, D. L. Yu, Z. Y. Liu, B. Xu, and Y. J. Tian, “Novel three-dimensional boron nitride allotropes from compressed nanotube bundles,” J. Mater. Chem. C, vol. 2, pp. 7022–7028, 2014.

  170. Z. L. Zhao, K. Bao, D. F. Duan, X. L. Jin, F. B. Tian, D. Li, B. B. Liu, and T. Cui, “Ideal stoichiometric technetium nitrides under pressure: A first-principles study,” J. Superhard Mater., vol. 36, pp. 288–295, 2014.

  171. Z. Zhao, S. B. Wang, A. R. Oganov, P. C. Chen, Z. X. Liu, and W. D. L. Mao, “Tuning the crystal structure and electronic states of Ag2Se: Structural transitions and metallization under pressure,” Phys. Rev. B, vol. 89, p. 6, 2014.

  172. Q. Zhu, O. D. Feya, S. E. Boulfelfel, and A. R. Oganov, “Metastable host-guest structure of carbon,” J. Superhard Mater., vol. 36, pp. 246–256, 2014.

  173. Y. N. Zhuravlev and V. M. Lisitsyn, “A Study of the Reactivity of Silver Azide Based on Calculations of the Band Properties within the Framework of Density Functional Theory,” Russ. J. Phys. Chem. B, vol. 8, pp. 117–125, 2014.

  174. A. Bouibes and A. Zaoui, “High-pressure polymorphs of ZnCO3: Evolutionary crystal structure prediction,” Sci. Rep., vol. 4, 5172, 2014.

  175. S. E. Boulfelfel, D. Selli, and S. Leoni, “Novel Carbons: Habits and Oddities,” Zeitschrift Fur Anorg. Und Allg. Chemie, vol. 640, pp. 681–688, 2014.

  176. C. B. Chen, F. B. Tian, D. F. Duan, K. Bao, X. L. Jin, B. B. Liu, and T. Cui, “Pressure induced phase transition in MH2 (M = V, Nb),” J. Chem. Phys., vol. 140, 2014.

  177. X. Y. Cheng, X. Q. Chen, D. Z. Li, and Y. Y. Li, “Computational materials discovery: the case of the W-B system,” Acta Crystallogr. Sect. C-Crystal Struct. Commun., vol. 70, pp. 85–U50, 2014.

  178. M. Hu, X. Dong, Y. L. Pan, B. Xu, D. L. Yu, and J. L. He, “A metallic carbon consisting of helical carbon triangle chains,” J. Physics-Condensed Matter, vol. 26, 2014.

  179. S. Jahn and P. M. Kowalski, “Theoretical Approaches to Structure and Spectroscopy of Earth Materials,” in Spectroscopic Methods in Mineralology and Materials Sciences, vol. 78, G. S. Henderson, D. R. Neuville, and R. T. Downs, Eds. 2014, pp. 691–743.

  180. C. Jiang and W. S. Jiang, “Pressure- composition phase diagram of Ti- C from first principles,” Phys. Status Solidi B-Basic Solid State Phys., vol. 251, pp. 533–536, 2014.

  181. S. A. J. Kimber, A. Salamat, S. R. Evans, H. O. Jeschke, K. Muthukumar, M. Tomic, F. Salvat-Pujol, R. Valenti, M. V Kaisheva, I. Zizak, and T. Chatterji, “Giant pressure-induced volume collapse in the pyrite mineral MnS2,” Proc. Natl. Acad. Sci. U. S. A., vol. 111, pp. 5106–5110, 2014.

  182. D. Li, F. B. Tian, D. F. Duan, K. Bao, B. H. Chu, X. J. Sha, B. B. Liu, and T. Cui, “Mechanical and metallic properties of tantalum nitrides from first-principles calculations,” Rsc Adv., vol. 4, pp. 10133–10139, 2014.

  183. J. Li, C. Z. Fan, X. Dong, Y. Jin, and J. L. He, “Theoretical Investigation of the High-Pressure Structure, Phase Transition, and Mechanical and Electronic Properties of Mg3N2,” J. Phys. Chem. C, vol. 118, pp. 10238–10247, 2014.

  184. P. Macchi, “Crystallographic Approaches for the Investigation of Molecular Materials: Structure Property Relationships and Reverse Crystal Engineering,” Chimia (Aarau)., vol. 68, pp. 31–37, 2014.

  185. B. D. Sahoo, K. D. Joshi, and S. C. Gupta, “Pressure effect on elastic, lattice dynamic and superconducting behaviour of yttrium sulfide: A first principle study,” J. Appl. Phys., vol. 115, 2014.

  186. A. Singh, C. Majumder, and P. Sen, “Do Ag-n (up to n=8) clusters retain their identity on graphite? Insights from first-principles calculations including dispersion interactions,” J. Chem. Phys., vol. 140, 2014.

  187. H. D. Zhang, S. K. Zheng, X. L. Jin, S. Q. Jiang, Z. He, B. B. Liu, and T. Cui, “Crystal structure prediction and hydrogen-bond symmetrization of solid hydrazine under high pressure: a first-principles study,” Acta Crystallogr. Sect. C-Crystal Struct. Commun., vol. 70, pp. 112–117, 2014.

  188. J. Zhang, Z. Zeng, H. Q. Lin, and Y. L. Li, “Pressure-induced planar N-6 rings in potassium azide,” Sci. Rep., vol. 4, 4358, 2014.

  189. Z. L. Zhao, K. Bao, D. Li, D. F. Duan, F. B. Tian, X. L. Jin, C. B. Chen, X. L. Huang, B. B. Liu, and T. Cui, “Nitrogen concentration driving the hardness of rhenium nitrides,” Sci. Rep., vol. 4, 4797, 2014.

  190. R. L. Zhou, B. Y. Qu, J. Dai, and X. C. Zeng, “Unraveling Crystalline Structure of High-Pressure Phase of Silicon Carbonate,” Phys. Rev. X, vol. 4, 2014.

  191. Z. Zhao, S. Wang, A. R. Oganov, P. Chen, Z. Liu, and W. L. Mao, “Tuning the crystal structure and electronic states of Ag2Se: Structural transitions and metallization under pressure,” Phys. Rev. B, vol. 89, no. 18, p. 180102, May 2014.

  192. T. a Strobel, O. O. Kurakevych, D. Y. Kim, Y. Le Godec, W. Crichton, J. Guignard, N. Guignot, G. D. Cody, and A. R. Oganov, “Synthesis of β-Mg2C3: A Monoclinic High-Pressure Polymorph of Magnesium Sesquicarbide.,” Inorg. Chem., vol. 53, no. 13, pp. 7020–7, Jul. 2014.

  193. H. Niu, X.-Q. Chen, W. Ren, Q. Zhu, A. R. Oganov, D. Li, and Y. Li, “Variable-composition structural optimization and experimental verification of MnB3 and MnB4.,” Phys. Chem. Chem. Phys., vol. 16, no. 30, pp. 15866–73, Jul. 2014.

  194. Q. Zhu, V. Sharma, A. R. Oganov, and R. Ramprasad, “Predicting Polymeric Crystal Structures by Evolutionary Algorithms,” pp. 1–9, 2014.

  195. W. Zhang and A. R. Oganov, “Stability of numerous novel potassium chlorides at high pressure,” no. i.

  196. V. S. Baturin, S. V. Lepeshkin, N. L. Matsko, A. R. Oganov, and Y. a. Uspenskii, “Prediction of the atomic structure and stability for the ensemble of silicon nanoclusters passivated by hydrogen,” EPL (Europhysics Lett., vol. 106, no. 3, p. 37002, May 2014.

  197. C. Xie, Q. Zeng, D. Dong, S. Gao, Y. Cai, and A. R. Oganov, “First-principles calculations of the dielectric and vibrational properties of ferroelectric and paraelectric BaAl2O4,” Phys. Lett. A, vol. 378, no. 26–27, pp. 1867–1870, May 2014.

  198. Q. An, H. Xiao, W. A. Goddard, and X. Y. Meng, “Stability of NNO and NPO Nanotube Crystals,” J. Phys. Chem. Lett., vol. 5, pp. 485–489, 2014

  199. S. Q. Hao, L. D. Zhao, C. Q. Chen, V. P. Dravid, M. G. Kanatzidis, and C. M. Wolverton, “Theoretical Prediction and Experimental Confirmation of Unusual Ternary Ordered Semiconductor Compounds in Sr-Pb-S System,” J. Am. Chem. Soc., vol. 136, pp. 1628–1635, 2014

  200. H. Wang, K. A. LeBlanc, B. Gao, and Y. S. Yao, “Thermodynamic ground state of MgB6 predicted from first principles structure search methods,” J. Chem. Phys., vol. 140, p. 6, 2014

  201. Y. C. Wang and Y. M. Ma, “Perspective: Crystal structure prediction at high pressures,” J. Chem. Phys., vol. 140, p. 11, 2014

  202. A.R. Oganov, A.O. Lyakhov, Q. Zhu., Theory of Superhard Materials., Comprehensive Hard Materials. vol. 3, pp. 59–79, 2014

  203. Y. Xie, Q. Li, A.R. Oganov, and H. Wang., Superconductivity of lithium-doped hydrogen under high pressure., Acta Cryst C. vol. 70, pp. 104–111, 2014

  204. Q.F. Zeng, A.R. Oganov, A.O. Lyakhov, C. Xie, X. Zhang, J. Zhang, Q. Zhu, B. Wei, I. Grigorenko, L. Zhang, and L. Cheng, Evolutionary search for new high-k dielectric materials: methodology and applications to hafnia-based oxides, Acta Cryst C., vol. 70, pp. 76–84, 2014

  205. X.F Zhou, X. Dong, A.R. Oganov, Q. Zhu, Y. Tian and H.T. Wang, Semimetallic Two-Dimensional Boron Allotrope with Massless Dirac Fermions, PRL., vol. 112, art. 085502, 2014

  206. K. Lejaeghere, V. Van Speybroeck, G. Van Oost, and S. Cottenier, “Error Estimates for Solid-State Density-Functional Theory Predictions: An Overview by Means of the Ground-State Elemental Crystals,” Crit. Rev. Solid State Mater. Sci., vol. 39, pp. 1–24, 2014

  207. I. G. Batyrev, D. E. Taylor, G. A. Gazonas, and J. W. McCauley, “Density functional theory and evolution algorithm calculations of elastic properties of AlON,” J. Appl. Phys., vol. 115, 2014

  208. V. Chauhan, A. Singh, C. Majumder, and P. Sen, “Structural, electronic and magnetic properties of binary transition metal aluminum clusters: absence of electronic shell structure,” J. Physics-Condensed Matter, vol. 26, 2014

  209. G. J. Finkelstein, P. K. Dera, S. Jahn, A. R. Oganov, C. M. Holl, Y. Meng, and T. S. Duffy, “Phase transitions and equation of state of forsterite to 90 GPa from single-crystal X-ray diffraction and molecular modeling,” Am. Mineral., vol. 99, pp. 35–43, 2014

  210. R. Jalem, M. Nakayama, and T. Kasuga, “An efficient rule-based screening approach for discovering fast lithium ion conductors using density functional theory and artificial neural networks,” J. Mater. Chem. A, vol. 2, pp. 720–734, 2014

  211. D. Li, K. Bao, F. B. Tian, X. L. Jin, D. F. Duan, Z. He, B. B. Liu, and T. Cui, “High-pressure close-packed structure of boron,” Rsc Adv., vol. 4, pp. 203–207, 2014

  212. P. Zaleski-Ejgierd, “High-pressure formation and stabilization of binary iridium hydrides,” Phys. Chem. Chem. Phys., vol. 16, pp. 3220–3229, 2014

  213. 2013

  214. A. O. Lyakhov, A. R. Oganov, H. T. Stokes, and Q. Zhu, “New developments in evolutionary structure prediction algorithm USPEX,” Comput. Phys. Commun., vol. 184, pp. 1172–1182, 2013

  215. D. Benson, Y. Li, W. Luo, R. Ahuja, G. Svensson, and U. Haussermann, “Lithium and Calcium Carbides with Polymeric Carbon Structures,” Inorg. Chem., vol. 52, pp. 6402–6406, 2013

  216. V. L. Solozhenko and O. O. Kurakevych, “Equilibrium p-T Phase Diagram of Boron: Experimental Study and Thermodynamic Analysis,” Sci. Rep., vol. 3, 2351, 2013

  217. Q. Zhu, D. Y. Jung, A. R. Oganov, C. W. Glass, C. Gatti, and A. O. Lyakhov, “Stability of xenon oxides at high pressures,” Nat. Chem., vol. 5, pp. 61–65, 2013

  218. Q. Zhu, A. R. Oganov, and A. O. Lyakhov, “Novel stable compounds in the Mg-O system under high pressure,” Phys. Chem. Chem. Phys., vol. 15, pp. 7696–7700, 2013

  219. H. Xiao, Q. An, W. A. Goddard III, W.-G. Liu, and S. V Zybin, “Formation of the -N(NO)N(NO)- polymer at high pressure and stabilization at ambient conditions,” Proc. Natl. Acad. Sci. U. S. A., vol. 110, pp. 5321–5325, 2013

  220. G.-R. Qian, X. Dong, X.-F. Zhou, Y. Tian, A. R. Oganov, and H.-T. Wang, “Variable cell nudged elastic band method for studying solid-solid structural phase transitions,” Comput. Phys. Commun., vol. 184, pp. 2111–2118, 2013

  221. S. M. Sichkar and V. N. Antonov, “Electronic structure, phonon spectra and electron-phonon interaction in ScB2,” Low Temp. Phys., vol. 39, pp. 595–601, 2013

  222. M. Zhang, H. Liu, Y. Du, X. Zhang, Y. Wang, and Q. Li, “Orthorhombic C32: a novel superhard sp(3) carbon allotrope,” Phys. Chem. Chem. Phys., vol. 15, pp. 14120–14125, 2013

  223. C. Gatti, “Challenging chemical concepts through charge density of molecules and crystals,” Phys. Scr., vol. 87, 2013

  224. X. Cheng, W. Zhang, X.-Q. Chen, H. Niu, P. Liu, K. Du, G. Liu, D. Li, H.-M. Cheng, H. Ye, and Y. Li, “Interstitial-boron solution strengthened WB3+x,” Appl. Phys. Lett., vol. 103, 2013

  225. D. Selli, I. Baburin, S. Leoni, Z. Zhu, D. Tomanek, and G. Seifert, “Theoretical investigation of the electronic structure and quantum transport in the graphene-C(111) diamond surface system,” J. Physics-Condensed Matter, vol. 25, 2013

  226. S. Merlino, “X-ray diffraction and the development of the mineral crystal chemistry,” Rend. Lincei-Scienze Fis. E Nat., vol. 24, pp. S33–S46, 2013

  227. H.-R. Liu, J.-H. Yang, Y.-Y. Zhang, S. Chen, A. Walsh, H. Xiang, X. Gong, and S.-H. Wei, “Prediction of (TiO2)(x)(Cu2O)(y) alloys for efficient photoelectrochemical water splitting,” Phys. Chem. Chem. Phys., vol. 15, pp. 1778–1781, 2013

  228. J.-P. Brog, C.-L. Chanez, A. Crochet, and K. M. Fromm, “Polymorphism, what it is and how to identify it: a systematic review,” Rsc Adv., vol. 3, pp. 16905–16931, 2013

  229. C. He, L. Sun, C. Zhang, and J. Zhong, “Two viable three-dimensional carbon semiconductors with an entirely sp(2) configuration,” Phys. Chem. Chem. Phys., vol. 15, pp. 680–684, 2013

  230. M. Hu, Z. Zhao, F. Tian, A. R. Oganov, Q. Wang, M. Xiong, C. Fan, B. Wen, J. He, D. Yu, H.-T. Wang, B. Xu, and Y. Tian, “Compressed carbon nanotubes: A family of new multifunctional carbon allotropes,” Sci. Rep., vol. 3, 1331, 2013

  231. C. Lin, W. Cheng, Z. Luo, and G. Chai, “Evolutionary search for BiInS3 crystal structure and predicting its second-order nonlinear optical property,” J. Solid State Chem., vol. 199, pp. 78–83, 2013

  232. M. L. Fullarton, M. J. Qin, M. Robinson, N. A. Marks, D. J. M. King, E. Y. Kuo, G. R. Lumpkin, and S. C. Middleburgh, “Structure, properties and formation of PuCrO3 and PuAlO3 of relevance to doped nuclear fuels,” J. Mater. Chem. A, vol. 1, pp. 14633–14640, 2013

  233. F. Bachhuber, J. Rothballer, T. Sohnel, and R. Weihrich, “Phase stabilities at a glance: Stability diagrams of nickel dipnictides,” J. Chem. Phys., vol. 139, 2013

  234. M. Derzsi, A. Hermann, R. Hoffmann, and W. Grochala, “The Close Relationships between the Crystal Structures of MO and MSO4 (M = Group 10, 11, or 12 Metal), and the Predicted Structures of AuO and PtSO4,” Eur. J. Inorg. Chem., vol. 2013, pp. 5094–5102, 2013

  235. M. S. Dyer, C. Collins, D. Hodgeman, P. A. Chater, A. Demont, S. Romani, R. Sayers, M. F. Thomas, J. B. Claridge, G. R. Darling, and M. J. Rosseinsky, “Computationally Assisted Identification of Functional Inorganic Materials,” Science (80-. )., vol. 340, pp. 847–852, 2013

  236. C. Z. Fan, J. Li, M. Hu, Z. S. Zhao, B. Xu, and J. L. He, “A novel layer-structured PtN2: First-principles calculations,” J. Superhard Mater., vol. 35, pp. 339–349, 2013

  237. Q. G. Han, W. K. Yang, P. W. Zhu, Q. C. Ban, N. Yan, and Q. Zhang, “Design and performance of tapered cubic anvil used for achieving higher pressure and larger sample cell,” Rev. Sci. Instrum., vol. 84, 2013

  238. J. I. Insa, “Reformulating Table Salt Under Pressure,” Science (80-. )., vol. 342, pp. 1459–1460, 2013

  239. S. Jenkins, “Quantum topology phase diagrams for molecules, clusters, and solids,” Int. J. Quantum Chem., vol. 113, pp. 1603–1608, 2013

  240. Y. A. Kvashnina, A. G. Kvashnin, and P. B. Sorokin, “Investigation of new superhard carbon allotropes with promising electronic properties,” J. Appl. Phys., vol. 114, 2013

  241. Y. L. Li, W. Luo, X. J. Chen, Z. Zeng, H. Q. Lin, and R. Ahuja, “Formation of Nanofoam carbon and re-emergence of Superconductivity in compressed CaC6,” Sci. Rep., vol. 3, 3331, 2013

  242. M. Z. Miskin and H. M. Jaeger, “Adapting granular materials through artificial evolution,” Nat. Mater., vol. 12, pp. 326–331, 2013

  243. K. Rijpstra, S. Cottenier, M. Waroquier, and V. Van Speybroeck, “Crystal structure prediction for supersaturated AZO: the case of Zn3Al2O6,” Crystengcomm, vol. 15, pp. 10440–10444, 2013

  244. A. Salamat, A. L. Hector, P. Kroll, and P. F. McMillan, “Nitrogen-rich transition metal nitrides,” Coord. Chem. Rev., vol. 257, pp. 2063–2072, 2013

  245. T. Scheler, M. Marques, Z. Konopkova, C. L. Guillaume, R. T. Howie, and E. Gregoryanz, “High-Pressure Synthesis and Characterization of Iridium Trihydride,” Phys. Rev. Lett., vol. 111, p. 5, 2013

  246. V. Sharma, Q. Zhu, C. C. Wang, G. Pilania, A. R. Oganov, and R. Ramprasad, “Crystal structure predictions for novel polymeric capacitor dielectrics,” Abstr. Pap. Am. Chem. Soc., vol. 246, 2013

  247. Q. F. Zeng, J. H. Peng, A. R. Oganov, Q. Zhu, C. W. Xie, X. D. Zhang, D. Dong, L. T. Zhang, and L. F. Cheng, “Prediction of stable hafnium carbides: Stoichiometries, mechanical properties, and electronic structure,” Phys. Rev. B, vol. 88, 2013

  248. W. W. Zhang, A. R. Oganov, A. F. Goncharov, Q. Zhu, S. E. Boulfelfel, A. O. Lyakhov, E. Stavrou, M. Somayazulu, V. B. Prakapenka, and Z. Konopkova, “Unexpected Stable Stoichiometries of Sodium Chlorides,” Science (80-. )., vol. 342, pp. 1502–1505, 2013

  249. H.-M. Huang, Y.-L. Li, and Z. Zeng, “Structural, elastic, and electronic properties of compressed ZnP2,” Phys. B-Condensed Matter, vol. 419, pp. 112–115, 2013

  250. Y.-L. Li, W. Luo, Z. Zeng, H.-Q. Lin, H.-K. Mao, and R. Ahuja, “Pressure-induced superconductivity in CaC2,” Proc. Natl. Acad. Sci. U. S. A., vol. 110, pp. 9289–9294, 2013

  251. A. R. Oganov, R. J. Hemley, R. M. Hazen, and A. P. Jones, “Structure, Bonding, and Mineralogy of Carbon at Extreme Conditions,” in Carbon in Earth, vol. 75, R. M. Hazen, A. P. Jones, and J. A. Baross, Eds. 2013, pp. 47–77

  252. C.-H. H. Hu, A. R. Oganov, Q. Zhu, G.-R. R. Qian, G. Frapper, A. O. Lyakhov, and H.-Y. Y. Zhou, “Pressure-Induced Stabilization and Insulator-Superconductor Transition of BH,” Phys. Rev. Lett., vol. 110, 2013

  253. Q. Zhu, L. Li, A. R. Oganov, and P. B. Allen, “Evolutionary method for predicting surface reconstructions with variable stoichiometry,” Phys. Rev. B, vol. 87, no. 19, p. 195317, May 2013

  254. 2012

  255. H. Wang, J. S. Tse, K. Tanaka, T. Iitaka, and Y. Ma, “Superconductive sodalite-like clathrate calcium hydride at high pressures,” Proc. Natl. Acad. Sci., vol. 109, pp. 6463–6466, 2012.

  256. Z. G. Bazhanova, A. R. Oganov, and O. Gianola, “Fe-C and Fe-H systems at pressures of the Earth’s inner core,” Physics-Uspekhi, vol. 55, pp. 489–497, 2012

  257. R. L. Zhou and X. C. Zeng, “Polymorphic Phases of sp(3)-Hybridized Carbon under Cold Compression,” J. Am. Chem. Soc., vol. 134, pp. 7530–7538, 2012.

  258. S. E. Boulfelfel, Q. Zhu, and A. R. Oganov, “Novel sp(3) forms of carbon predicted by evolutionary metadynamics and analysis of their synthesizability using transition path sampling,” J. Superhard Mater., vol. 34, pp. 350–359, 2012

  259. S. E. Boulfelfel, A. R. Oganov, and S. Leoni, “Understanding the nature of ‘superhard graphite’,” Sci. Rep., vol. 2, 471, 2012

  260. Y. Chen, Q.-M. Hu, and R. Yang, “Predicted Suppression of the Superconducting Transition of New High-Pressure Yttrium Phases with Increasing Pressure from First-Principles Calculations,” Phys. Rev. Lett., vol. 109, 2012

  261. X. Huang, D. Li, F. Li, X. Jin, S. Jiang, W. Li, X. Yang, Q. Zhou, B. Zou, Q. Cui, B. Liu, and T. Cui, “Large Volume Collapse during Pressure-Induced Phase Transition in Lithium Amide,” J. Phys. Chem. C, vol. 116, pp. 9744–9749, 2012

  262. R. Jalem, Y. Mochiduki, K. Nobuhara, M. Nakayama, and M. Nogami, “Global minimum structure search in LixCoO2 composition using a hybrid evolutionary algorithm,” Phys. Chem. Chem. Phys., vol. 14, pp. 13095–13100, 2012

  263. Z.-W. Ji, C.-H. Hu, D.-H. Wang, Y. Zhong, J. Yang, W.-Q. Zhang, and H.-Y. Zhou, “Mechanical properties and chemical bonding of the Os-B system: A first-principles study,” Acta Mater., vol. 60, pp. 4208–4217, 2012

  264. D. Li, K. Bao, F. Tian, Z. Zeng, Z. He, B. Liu, and T. Cui, “Lowest enthalpy polymorph of cold-compressed graphite phase,” Phys. Chem. Chem. Phys., vol. 14, pp. 4347–4350, 2012

  265. Z. Li, F. Gao, and Z. Xu, “Strength, hardness, and lattice vibrations of Z-carbon and W-carbon: First-principles calculations,” Phys. Rev. B, vol. 85, 2012

  266. C. Lin, W. Cheng, W. Zhang, H. Zhang, and Z. He, “Structural Predictions and Photophysical Simulations for Materials,” Prog. Chem., vol. 24, pp. 1185–1198, 2012

  267. C.-S. Lin, Z.-Z. Luo, W.-D. Cheng, H. Zhang, and W.-L. Zhang, “Design of SHG materials with mid-infrared transparency based on genetic engineering for Ba(2)BiInA(5) (A = Se, Te),” J. Mater. Chem., vol. 22, pp. 21713–21719, 2012

  268. V. Mlinar, “Role of theory in the design of semiconducting nanostructures,” J. Mater. Chem., vol. 22, pp. 1724–1732, 2012

  269. K. Muthukumar, R. Valenti, and H. O. Jeschke, “Simulation of structural and electronic properties of amorphous tungsten oxycarbides,” New J. Phys., vol. 14, 2012

  270. K. Nakamura, S. Higuchi, and T. Ohnuma, “First-principles investigation of pressure-induced phase transition in LiNbO3,” J. Appl. Phys., vol. 111, 2012

  271. H. Niu, X.-Q. Chen, S. Wang, D. Li, W. L. Mao, and Y. Li, “Families of Superhard Crystalline Carbon Allotropes Constructed via Cold Compression of Graphite and Nanotubes,” Phys. Rev. Lett., vol. 108, 2012

  272. J. Nylen, S. Konar, P. Lazor, D. Benson, and U. Haussermann, “Structural behavior of the acetylide carbides Li2C2 and CaC2 at high pressure,” J. Chem. Phys., vol. 137, 2012

  273. M. Sassi, B. P. Uberuaga, C. R. Stanek, and N. A. Marks, “Transmutation in (SrF2)-Sr-90: A density functional theory study of phase stability in ZrF2,” Phys. Rev. B, vol. 85, 2012

  274. Y. Shirako, H. Kojitani, A. R. Oganov, K. Fujino, H. Miura, D. Mori, Y. Inaguma, K. Yamaura, and M. Akaogi, “Crystal structure of CaRhO3 polymorph: High-pressure intermediate phase between perovskite and post-perovskite,” Am. Mineral., vol. 97, pp. 159–163, 2012

  275. L.-C. Xu, R.-Z. Wang, L.-M. Liu, Y.-P. Chen, X.-L. Wei, H. Yan, and W.-M. Lau, “Wurtzite-type CuInSe2 for high-performance solar cell absorber: ab initio exploration of the new phase structure,” J. Mater. Chem., vol. 22, pp. 21662–21666, 2012

  276. L.-C. Xu, R.-Z. Wang, and H. Yan, “Order Structures of AlxGa1-xN Alloys: First-Principles Predictions,” J. Phys. Chem. C, vol. 116, pp. 1282–1285, 2012

  277. P. Zaleski-Ejgierd, V. Labet, T. A. Strobel, R. Hoffmann, and N. W. Ashcroft, “WHn under pressure,” J. Physics-Condensed Matter, vol. 24, 2012

  278. C. Zhang, X.-J. Chen, and H.-Q. Lin, “Phase transitions and electron-phonon coupling in platinum hydride,” J. Physics-Condensed Matter, vol. 24, 2012

  279. Z. S. Zhao, X. F. Zhou, M. Hu, D. L. Yu, J. L. He, H. T. Wang, Y. J. Tian, and B. Xu, “High-pressure behaviors of carbon nanotubes,” J. Superhard Mater., vol. 34, pp. 371–385, 2012

  280. Y. Zhong, H.-Y. Zhou, C.-H. Hu, D.-H. Wang, and A. R. Oganov, “Theoretical Studies of High-Pressure Phases, Electronic Structure, and Vibrational Properties of NaNH2,” J. Phys. Chem. C, vol. 116, pp. 8387–8393, 2012

  281. Y. Zhong, H. Zhou, C. Hu, D. Wang, and G. Rao, “Pressure-induced structural transitions of LiNH2: A first-principle study,” J. Alloys Compd., vol. 544, pp. 129–133, 2012

  282. X.-F. Zhou, X. Dong, Z. Zhao, A. R. Oganov, Y. Tian, and H.-T. Wang, “High-pressure phases of NaAlH4 from first principles,” Appl. Phys. Lett., vol. 100, 2012

  283. X.-F. Zhou, A. R. Oganov, G.-R. Qian, and Q. Zhu, “First-Principles Determination of the Structure of Magnesium Borohydride,” Phys. Rev. Lett., vol. 109, 2012

  284. Q. Zhu, A. R. Oganov, C. W. Glass, and H. T. Stokes, “Constrained evolutionary algorithm for structure prediction of molecular crystals: methodology and applications,” Acta Crystallogr. Sect. B-Structural Sci., vol. 68, pp. 215–226, 2012

  285. Q. Zhu, A. R. Oganov, and A. O. Lyakhov, “Evolutionary metadynamics: a novel method to predict crystal structures,” Crystengcomm, vol. 14, pp. 3596–3601, 2012

  286. Q. Zhu, Q. Zeng, and A. R. Oganov, “Systematic search for low-enthalpy sp(3) carbon allotropes using evolutionary metadynamics,” Phys. Rev. B, vol. 85, 2012

  287. 2011

  288. G. Gao, H. Wang, A. Bergara, Y. Li, G. Liu, and Y. Ma, “Metallic and superconducting gallane under high pressure,” Phys. Rev. B, vol. 84, no. 6, p. 64118, 2011.

  289. Z. Bakri and A. Zaoui, “Structural and mechanical properties of dolomite rock under high pressure conditions: A first-principles study,” Phys. Status Solidi B-Basic Solid State Phys., vol. 248, pp. 1894–1900, 2011

  290. A. Hu and F. Zhang, “A hydronitrogen solid: high pressure ab initio evolutionary structure searches,” J. Physics-Condensed Matter, vol. 23, 2011

  291. M. Khazaei, Y. Liang, M. S. Bahramy, F. Pichierri, K. Esfarjani, and Y. Kawazoe, “High-pressure phases of hydrogen cyanide: formation of hydrogenated carbon nitride polymers and layers and their electronic properties,” J. Physics-Condensed Matter, vol. 23, 2011

  292. M. D. King, T. N. Blanton, S. T. Misture, and T. M. Korter, “Prediction of the Unknown Crystal Structure of Creatine Using Fully Quantum Mechanical Methods,” Cryst. Growth Des., vol. 11, pp. 5733–5740, 2011

  293. A. O. Lyakhov and A. R. Oganov, “Evolutionary search for superhard materials: Methodology and applications to forms of carbon and TiO2,” Phys. Rev. B, vol. 84, 2011

  294. P. Macchi, “On the Nature of Chemical Bonding in gamma-Boron,” J. Superhard Mater., vol. 33, pp. 380–387, 2011

  295. W. D. Mattson and R. Balu, “Shock-induced behavior of cubic gauche polymeric nitrogen,” Phys. Rev. B, vol. 83, 2011

  296. M. Mihalkovic, M. Widom, and C. L. Henley, “Cell-constrained melt-quench simulation of d-AlCoNi: Ni-rich versus Co-rich structures,” Philos. Mag., vol. 91, pp. 2557–2566, 2011

  297. A. R. Oganov, V. L. Solozhenko, C. Gatti, O. O. Kurakevych, and Y. Le Godec, “The High-Pressure Phase of Boron, gamma-B-28: Disputes and Conclusions of 5 Years after Discovery,” J. Superhard Mater., vol. 33, pp. 363–379, 2011

  298. A. R. Oganov, A. O. Lyakhov, and M. Valle, “How Evolutionary Crystal Structure Prediction Works-and Why,” Acc. Chem. Res., vol. 44, pp. 227–237, 2011

  299. V. Pistara, A. Rescifina, F. Punzo, G. Greco, V. Barbera, and A. Corsaro, “Design, Synthesis, Molecular Docking and Crystal Structure Prediction of New Azasugar Analogues of a-Glucosidase Inhibitors,” European J. Org. Chem., pp. 7278–7287, 2011

  300. B. Rousseau, Y. Xie, Y. Ma, and A. Bergara, “Exotic high pressure behavior of light alkali metals, lithium and sodium,” Eur. Phys. J. B, vol. 81, pp. 1–14, 2011

  301. D. Selli, I. A. Baburin, R. Martonak, and S. Leoni, “Superhard sp(3) carbon allotropes with odd and even ring topologies,” Phys. Rev. B, vol. 84, 2011

  302. K. Wang, J. Du, X. Kong, X. Zeng, J. Zou, Z. Li, and Z. Wu, “Ab initio and thermodynamic investigation on the Ca-H system,” Int. J. Hydrogen Energy, vol. 36, pp. 13632–13639, 2011

  303. X.-D. Wen, L. Hand, V. Labet, T. Yang, R. Hoffmann, N. W. Ashcroft, A. R. Oganov, and A. O. Lyakhov, “Graphane sheets and crystals under pressure,” Proc. Natl. Acad. Sci. U. S. A., vol. 108, pp. 6833–6837, 2011

  304. X.-D. Wen, R. Hoffmann, and N. W. Ashcroft, “Benzene under High Pressure: a Story of Molecular Crystals Transforming to Saturated Networks, with a Possible Intermediate Metallic Phase,” J. Am. Chem. Soc., vol. 133, pp. 9023–9035, 2011

  305. X. Wu, M. Mookherjee, T. Gu, and S. Qin, “Elasticity and anisotropy of iron-nickel phosphides at high pressures,” Geophys. Res. Lett., vol. 38, 2011

  306. P. Zeleski-Ejgierd, R. Hoffmann, and N. W. Ashcroft, “High Pressure Stabilization and Emergent Forms of PbH4,” Phys. Rev. Lett., vol. 107, 2011

  307. Z. Zhao, B. Xu, L.-M. Wang, X.-F. Zhou, J. He, Z. Liu, H.-T. Wang, and Y. Tian, “Three Dimensional Carbon-Nanotube Polymers,” ACS Nano, vol. 5, pp. 7226–7234, 2011

  308. Z. Zhao, X.-F. Zhou, L.-M. Wang, B. Xu, J. He, Z. Liu, H.-T. Wang, and Y. Tian, “Universal Phase Transitions of B1-Structured Stoichiometric Transition Metal Carbides,” Inorg. Chem., vol. 50, pp. 9266–9272, 2011

  309. X.-F. Zhou, A. R. Oganov, X. Dong, L. Zhang, Y. Tian, and H.-T. Wang, “Superconducting high-pressure phase of platinum hydride from first principles,” Phys. Rev. B, vol. 84, 2011

  310. Q. Zhu, A. R. Oganov, M. A. Salvado, P. Pertierra, and A. O. Lyakhov, “Denser than diamond: Ab initio search for superdense carbon allotropes,” Phys. Rev. B, vol. 83, 2011

  311. 2010

  312. P. Li, G. Gao, Y. Wang, and Y. Ma, “Crystal Structures and Exotic Behavior of Magnesium under Pressure,” J. Phys. Chem. C, vol. 114, no. 49, pp. 21745–21749, 2010.

  313. A. B. Belonoshko and A. Rosengren, “Ab Initio Study of Water Interaction with a Cu Surface,” Langmuir, vol. 26, pp. 16267–16270, 2010

  314. X.-Q. Chen, C. L. Fu, and C. Franchini, “Polymeric forms of carbon in dense lithium carbide,” J. Physics-Condensed Matter, vol. 22, 2010

  315. A. Collins, C. C. Wilson, and C. J. Gilmore, “Can cluster analysis assist crystal structure prediction? Intermolecular interactions between carboxylates, pyridine and pyrimidine heterocycles,” Crystengcomm, vol. 12, pp. 810–816, 2010

  316. J. Feng, R. Hoffmann, and N. W. Ashcroft, “Double-diamond NaAl via pressure: Understanding structure through Jones zone activation,” J. Chem. Phys., vol. 132, 2010

  317. S. Fortuna and A. Troisi, “Agent-Based Modeling for the 2D Molecular Self-Organization of Realistic Molecules,” J. Phys. Chem. B, vol. 114, pp. 10151–10159, 2010

  318. G. Gao, A. R. Oganov, P. Li, Z. Li, H. Wang, T. Cui, Y. Ma, A. Bergara, A. O. Lyakhov, T. Iitaka, and G. Zou, “High-pressure crystal structures and superconductivity of Stannane (SnH4),” Proc. Natl. Acad. Sci. U. S. A., vol. 107, pp. 1317–1320, 2010

  319. G. Gao, A. R. Oganov, Y. Ma, H. Wang, P. Li, Y. Li, T. Iitaka, and G. Zou, “Dissociation of methane under high pressure,” J. Chem. Phys., vol. 133, 2010

  320. J. Hafner, “A joint effort with lasting impact,” Nat. Mater., vol. 9, pp. 690–692, 2010

  321. R. M. Hazen and N. Eldredge, “Themes and Variations in Complex Systems,” Elements, vol. 6, pp. 43–46, 2010

  322. Q. Li, H. Wang, and Y. M. Ma, “Predicting New Superhard Phases,” J. Superhard Mater., vol. 32, pp. 192–204, 2010

  323. Y. Li, G. Gao, Q. Li, Y. Ma, and G. Zou, “Orientationally disordered H-2 in the high-pressure van der Waals compound SiH4(H-2)(2),” Phys. Rev. B, vol. 82, 2010

  324. Y. Li, G. Gao, Y. Xie, Y. Ma, T. Cui, and G. Zou, “Superconductivity at similar to 100 K in dense SiH4(H-2)(2) predicted by first principles,” Proc. Natl. Acad. Sci. U. S. A., vol. 107, pp. 15708–15711, 2010

  325. A. O. Lyakhov, A. R. Oganov, and M. Valle, “How to predict very large and complex crystal structures,” Comput. Phys. Commun., vol. 181, pp. 1623–1632, 2010

  326. A. R. Oganov and A. O. Lyakhov, “Towards the Theory of Hardness of Materials,” J. Superhard Mater., vol. 32, pp. 143–147, 2010

  327. A. R. Oganov, Y. Ma, A. O. Lyakhov, M. Valle, and C. Gatti, “Evolutionary Crystal Structure Prediction as a Method for the Discovery of Minerals and Materials,” in in Theoretical and Computational Methods in Mineral Physics: Geophysical Applications, vol. 71, R. Wentzcovitch and L. Stixrude, Eds. 2010, pp. 271–298

  328. A. R. Oganov, Y. Ma, Y. Xu, I. Errea, A. Bergara, and A. O. Lyakhov, “Exotic behavior and crystal structures of calcium under pressure,” Proc. Natl. Acad. Sci. U. S. A., vol. 107, pp. 7646–7651, 2010

  329. M. Valle and A. R. Oganov, “Crystal fingerprint space - a novel paradigm for studying crystal-structure sets,” Acta Crystallogr. Sect. A, vol. 66, pp. 507–517, 2010

  330. X.-D. Wen, T. J. Cahill, N. M. Gerovac, M. J. Bucknum, and R. Hoffmann, “Playing the Quantum Chemical Slot Machine: An Exploration of ABX(2) Compounds,” Inorg. Chem., vol. 49, pp. 249–260, 2010

  331. B.-R. Wu, Z.-Q. Huang, W.-S. Su, Y.-Y. Hsieh, and F.-C. Chuang, “Atomic structure and mechanical properties of BC2N superlattice,” Diam. Relat. Mater., vol. 19, pp. 1341–1347, 2010

  332. Y. Xia, Q. Li, and Y. Ma, “Novel superhard polymorphs of Be3N2 predicted by first-principles,” Comput. Mater. Sci., vol. 49, pp. S76–S79, 2010

  333. H. J. Xiang, S.-H. Wei, and X. G. Gong, “Structural motifs in oxidized graphene: A genetic algorithm study based on density functional theory,” Phys. Rev. B, vol. 82, 2010

  334. Y. Xie, A. R. Oganov, and Y. Ma, “Novel High Pressure Structures and Superconductivity of CaLi2,” Phys. Rev. Lett., vol. 104, 2010

  335. J. Yang, A. Sudik, C. Wolverton, and D. J. Siegel, “High capacity hydrogen storage materials: attributes for automotive applications and techniques for materials discovery,” Chem. Soc. Rev., vol. 39, pp. 656–675, 2010

  336. Y. Yao and D. D. Klug, “Consecutive Peierls distortions and high-pressure phase transitions in YH3,” Phys. Rev. B, vol. 81, 2010

  337. F. Zhang and A. R. Oganov, “Iron silicides at pressures of the Earth’s inner core,” Geophys. Res. Lett., vol. 37, 2010

  338. L. Zhang, Y. Wang, X. Zhang, and Y. Ma, “High-pressure phase transitions of solid HF, HCl, and HBr: An ab initio evolutionary study,” Phys. Rev. B, vol. 82, 2010

  339. M. Zhang, H. Wang, H. Wang, T. Cui, and Y. Ma, “Structural Modifications and Mechanical Properties of Molybdenum Borides from First Principles,” J. Phys. Chem. C, vol. 114, pp. 6722–6725, 2010

  340. M. Zhang, H. Wang, H. Wang, X. Zhang, T. Iitaka, and Y. Ma, “First-Principles Prediction on the High-Pressure Structures of Transition Metal Diborides (TMB2, TM = Sc, Ti, Y, Zr),” Inorg. Chem., vol. 49, pp. 6859–6864, 2010

  341. X. Zhang and A. Zunger, “Altered Reactivity and the Emergence of Ionic Metal Ordered Structures in Li-Cs at High Pressures,” Phys. Rev. Lett., vol. 104, 2010

  342. 2009

  343. R. M. Hazen, The emergence of patterning in life's origin and evolution, Int. J. Dev. Biol., vol. 53, pp. 683–692, 2009

  344. C.-H. Hu, A. R. Oganov, A. O. Lyakhov, H.-Y. Zhou, and J. Hafner, “Insulating states of LiBeH3 under extreme compression,” Phys. Rev. B, vol. 79, 2009

  345. Q. Li, Y. Ma, A. R. Oganov, H. Wang, H. Wang, Y. Xu, T. Cui, H.-K. Mao, and G. Zou, “Superhard Monoclinic Polymorph of Carbon,” Phys. Rev. Lett., vol. 102, 2009

  346. Q. Li, M. Wang, A. R. Oganov, T. Cui, Y. Ma, and G. Zou, “Rhombohedral superhard structure of BC2N,” J. Appl. Phys., vol. 105, 2009

  347. Y. Li, H. Wang, Q. Li, Y. Ma, T. Cui, and G. Zou, “Twofold Coordinated Ground-State and Eightfold High-Pressure Phases of Heavy Transition Metal Nitrides MN2 (M = Os, Ir, Ru, and Rh),” Inorg. Chem., vol. 48, pp. 9904–9909, 2009

  348. Y. Ma, M. Eremets, A. R. Oganov, Y. Xie, I. Trojan, S. Medvedev, A. O. Lyakhov, M. Valle, and V. Prakapenka, “Transparent dense sodium,” Nature, vol. 458, pp. 182–U3, 2009

  349. Y. Ma, A. R. Oganov, Z. Li, Y. Xie, and J. Kotakoski, “Novel High Pressure Structures of Polymeric Nitrogen,” Phys. Rev. Lett., vol. 102, 2009

  350. Y. Ma, Y. Wang, and A. R. Oganov, “Absence of superconductivity in the high-pressure polymorph of MgB2,” Phys. Rev. B, vol. 79, 2009

  351. M. Martinez-Canales, A. R. Oganov, Y. Ma, Y. Yan, A. O. Lyakhov, and A. Bergara, “Novel Structures and Superconductivity of Silane under Pressure,” Phys. Rev. Lett., vol. 102, 2009

  352. A. R. Oganov and V. L. Solozhenko, “Boron: a Hunt for Superhard Polymorphs,” J. Superhard Mater., vol. 31, pp. 285–291, 2009

  353. A. R. Oganov, J. Chen, C. Gatti, Y. Ma, Y. Ma, C. W. Glass, Z. Liu, T. Yu, O. O. Kurakevych, and V. L. Solozhenko, “Ionic high-pressure form of elemental boron,” Nature, vol. 457, pp. 863–867, 2009

  354. A. R. Oganov and M. Valle, “How to quantify energy landscapes of solids,” J. Chem. Phys., vol. 130, 2009

  355. S. E. Schoenborn, S. Goedecker, S. Roy, and A. R. Oganov, “The performance of minima hopping and evolutionary algorithms for cluster structure prediction,” J. Chem. Phys., vol. 130, 2009

  356. J. Sun, D. D. Klug, and R. Martonak, “Structural transformations in carbon under extreme pressure: Beyond diamond,” J. Chem. Phys., vol. 130, 2009

  357. J. S. Tse, “SOLID-STATE CHEMISTRY Boron charged under pressure,” Nature, vol. 457, pp. 800–801, 2009

  358. P. Vajeeston, P. Ravindran, and H. Fjellvag, “Predicting New Materials for Hydrogen Storage Application,” Materials (Basel)., vol. 2, pp. 2296–2318, 2009

  359. H. Wang, Q. Li, Y. Li, Y. Xu, T. Cui, A. R. Oganov, and Y. Ma, “Ultra-incompressible phases of tungsten dinitride predicted from first principles,” Phys. Rev. B, vol. 79, 2009

  360. H. Wang, Q. Li, Y. Wang, G. Gao, and Y. Ma, “High-pressure polymorphs of Li2BeH4 predicted by first-principles calculations,” J. Physics-Condensed Matter, vol. 21, 2009

  361. X.-D. Wen, T. J. Cahill, R. Hoffmann, and A. Miura, “Tuning of Metal-Metal Bonding by Counterion Size in Hypothetical AeTiO(2) Compounds,” J. Am. Chem. Soc., vol. 131, p. 14632–+, 2009

  362. Y. Xu, J. S. Tse, A. R. Oganov, T. Cui, H. Wang, Y. Ma, and G. Zou, “Superconducting high-pressure phase of cesium iodide,” Phys. Rev. B, vol. 79, 2009

  363. E. Zurek, R. Hoffmann, N. W. Ashcroft, A. R. Oganov, and A. O. Lyakhov, “A little bit of lithium does a lot for hydrogen,” Proc. Natl. Acad. Sci. U. S. A., vol. 106, pp. 17640–17643, 2009

  364. 2008

  365. D. Errandonea and F. Javier Manjon, “Pressure effects on the structural and electronic properties of ABX(4) scintillating crystals,” Prog. Mater. Sci., vol. 53, pp. 711–773, 2008

  366. G. Gao, A. R. Oganov, A. Bergara, M. Martinez-Canales, T. Cui, T. Iitaka, Y. Ma, and G. Zou, “Superconducting high pressure phase of germane,” Phys. Rev. Lett., vol. 101, 2008

  367. J. Hafner, “Ab-initio simulations of materials using VASP: Density-functional theory and beyond,” J. Comput. Chem., vol. 29, pp. 2044–2078, 2008

  368. L. G. Hector Jr. and J. F. Herbst, “Density functional theory for hydrogen storage materials: successes and opportunities,” J. Physics-Condensed Matter, vol. 20, 2008

  369. C.-H. Hu, A. R. Oganov, Y. M. Wang, H. Y. Zhou, A. Lyakhov, and J. Hafner, “Crystal structure prediction of LiBeH3 using ab initio total-energy calculations and evolutionary simulations,” J. Chem. Phys., vol. 129, 2008

  370. J. Kotakoski and K. Albe, “First-principles calculations on solid nitrogen: A comparative study of high-pressure phases,” Phys. Rev. B, vol. 77, 2008

  371. Y. Ma, A. R. Oganov, and Y. Xie, “High-pressure structures of lithium, potassium, and rubidium predicted by an ab initio evolutionary algorithm,” Phys. Rev. B, vol. 78, 2008

  372. A. R. Oganov and C. W. Glass, “Evolutionary crystal structure prediction as a tool in materials design,” J. Physics-Condensed Matter, vol. 20, 2008

  373. A. R. Oganov, S. Ono, Y. Ma, C. W. Glass, and A. Garcia, “Novel high-pressure structures of MgCO3, CaCO3 and CO2 and their role in Earth’s lower mantle,” Earth Planet. Sci. Lett., vol. 273, pp. 38–47, 2008

  374. S. Ono, A. R. Oganov, J. P. Brodholt, L. Vocadlo, I. G. Wood, A. Lyakhov, C. W. Glass, A. S. Cote, and G. D. Price, “High-pressure phase transformations of FeS: Novel phases at conditions of planetary cores,” Earth Planet. Sci. Lett., vol. 272, pp. 481–487, 2008

  375. V. L. Solozhenko, O. O. Kurakevych, and A. R. Oganov, “On the hardness of a new boron phase, orthorhombic gamma-B-28,” J. Superhard Mater., vol. 30, pp. 428–429, 2008

  376. 2007

  377. H. Cartwright, “Development and Uses of Artificial Intelligence in Chemistry, in Reviews in Computational Chemistry, Vol 25, vol. 25, K. B. Lipkowitz and T. R. Cundari, Eds. 2007, pp. 349–389

  378. G. R. Desiraju, “Crystal engineering: A holistic view,” Angew. Chemie-International Ed., vol. 46, pp. 8342–8356, 2007

  379. Y. Ma, A. R. Oganov, and C. W. Glass, Structure of the metallic zeta-phase of oxygen and isosymmetric nature of the epsilon-zeta phase transition: Ab initio simulations, Phys. Rev. B, vol. 76, 2007

  380. R. Martonak, A. R. Oganov, and C. W. Glass, “Crystal structure prediction and simulations of structural transformations: metadynamics and evolutionary algorithms, Phase Transitions, vol. 80, pp. 277-298, 2007

  381. 2006

  382. S. L. Chaplot and K. R. Rao, “Crystal structure prediction - evolutionary or revolutionary crystallography?,” Curr. Sci., vol. 91, pp. 1448–1450, 2006

  383. C. W. Glass, A. R. Oganov, and N. Hansen, “USPEX - Evolutionary crystal structure prediction,” Comput. Phys. Commun., vol. 175, pp. 713–720, 2006

  384. A. R. Oganov, C. W. Glass, S. Ono. High-pressure phases of CaCO3: crystal structure prediction and experiment. Earth Planet. Sci. Lett. vol. 241, pp. 95-103, 2006

  385. A. R. Oganov, C. W. Glass, Crystal structure prediction using ab initio evolutionary algorithms: principles and applications. J. Chem. Phys. vol. 124, pp. 244704 2006

Locations of visitors to this page